Cypermethrin_zeta_CONF63_gas

Title:	Cypermethrin_zeta_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458018
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF63_gas
Cl	-2.845483	4.494760	1.793130
Cl	-3.689251	5.721050	-0.679212
O	1.788796	0.898645	-1.360876
O	1.390213	1.501792	0.755855
O	1.299982	-4.126734	-0.653810
N	4.452757	0.083054	-3.143191
C	-1.563561	1.052734	-0.341009
C	-1.286365	2.496645	-0.028298
C	-0.326154	1.730745	-0.901129
C	-1.443367	0.050176	0.780059
C	-2.641210	0.701119	-1.338047
C	-2.085947	3.582475	-0.617176
C	1.013227	1.392765	-0.376995
C	-2.778014	4.476605	0.077634
C	3.055099	0.395528	-0.958286
C	2.932044	-0.916492	-0.219680
C	3.823999	0.228364	-2.193291
C	2.159104	-1.936802	-0.761705
C	3.566863	-1.093410	0.997793
C	2.032565	-3.132403	-0.077284
C	3.443176	-2.301809	1.669025
C	2.678139	-3.325150	1.139100
C	0.235054	-4.656354	0.013873
C	-0.444980	-3.981833	1.020798
C	-0.182113	-5.917755	-0.391746
C	-1.541115	-4.585351	1.621134
C	-1.281438	-6.502624	0.213204
C	-1.965808	-5.843191	1.224905
H	-0.931161	2.678446	0.980129
H	-0.353783	1.926014	-1.967936
H	-1.174423	-0.933667	0.389641
H	-2.405609	-0.047582	1.284911
H	-0.705773	0.332613	1.527598
H	-3.620823	0.708926	-0.857838
H	-2.475187	-0.299797	-1.738494
H	-2.684604	1.387975	-2.182541
H	-2.125226	3.670339	-1.696059
H	3.579129	1.123263	-0.329670
H	1.655388	-1.814579	-1.712861
H	4.148840	-0.289814	1.429593
H	3.942995	-2.444378	2.617413
H	2.578979	-4.267147	1.663050
H	-0.131006	-2.997048	1.341340
H	0.356488	-6.428775	-1.178912
H	-2.067604	-4.057078	2.405099
H	-1.601735	-7.485209	-0.107124
H	-2.821315	-6.305490	1.697781

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.716918
Cl2	C14	1.718084
O3	C13	1.346731
O3	C15	1.420820
O4	C13	1.198897
O5	C23	1.363954
O5	C20	1.362995
N6	C17	1.148373
C7	C8	1.503165
C7	C11	1.509651
C7	C10	1.508762
C7	C9	1.518094
C8	C12	1.471440
C8	H29	1.084503
C8	C9	1.506799
C9	H30	1.084883
C9	C13	1.477460
C10	H33	1.087488
C10	H31	1.092110
C10	H32	1.091028
C11	H36	1.089415
C11	H34	1.091010
C11	H35	1.090759
C12	C14	1.327097
C12	H37	1.083167
C15	C17	1.464373
C15	C16	1.510655
C15	H38	1.095155
C16	C19	1.384390
C16	C18	1.390057
C18	H39	1.083220
C18	C20	1.383440
C19	H40	1.082088
C19	C21	1.387832
C20	C22	1.390506
C21	C22	1.383231
C21	H41	1.081473
C22	H42	1.082458
C23	C25	1.389132
C23	C24	1.389720
C24	C26	1.387858
C24	H43	1.082187
C25	H44	1.082064
C25	C27	1.384396
C26	H45	1.082065
C26	C28	1.385469
C27	H46	1.081977
C27	C28	1.388075
C28	H47	1.081307

Total SCF energy

	Value	Units
Total Energy	-2050.65990612	Eh
Nuclear Repulsion	2745.95033122	Eh
Electronic Energy	-4796.61023734	Eh
One Electron Energy	-8266.82035806	Eh
Two Electron Energy	3470.21012072	Eh
Potential Energy	-4095.19926118	Eh
Kinetic Energy	2044.53935505	Eh
Virial Ratio	2.00299361
Dispersion correction	-0.025130206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.01961	-3.94697	-0.92736
y	-36.70217	35.94191	-0.76026
z	2.34061	-1.40064	0.93998
μ [Debye]			3.87284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65990612	Eh
Final Single Point Energy	-2050.68503633
Nuclear Repulsion	2745.95033122	Eh
Dispersion correction	-0.025130206	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License